CAS RN: 152721-37-4
EF-5
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260605 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS152721-37-4
- Purity/Analytical Methods: >99.0%
152721-37-4 / 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
Basic Information
CAS
152721-37-4
Multi CAS
No
Molecular Formula
C8H7F5N4O3
Molecular Weight
302.160000
Exact Mass
302.043831
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCC(C(F)(F)F)(F)F
InChI
InChI=1S/C8H7F5N4O3/c9-7(10,8(11,12)13)4-15-5(18)3-16-2-1-14-6(16)17(19)20/h1-2H,3-4H2,(H,15,18)
InChIKey
JGGDSDPOPRWSCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.89
TPSA
90.06
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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